[DFTB-Plus-User] Compile CFTB+ with DFT-D3 library

[Crespi, Stefano]

Dear Danyang,
I am pretty new, too, but I think I managed to have the DFT-D3 library
working in this way:

1) After downloading the source with git, download the additional libraries
with the command

./utils/get_opt_externals ALL

as documented in https://github.com/dftbplus/dftbplus/blob/20.1/INSTALL.rst

2) modify line 28 of config.cmake in the main folder, flagging with TRUE
the entry related to the DFT-D3 library usage

option(WITH_DFTD3 "Whether the DFTD3 library should be included" TRUE)

I just tested it with a job adding the following lines to the Hamiltonian
section and it worked fine.

Dispersion = DftD3 {
Damping = BeckeJohnson {
a1 = 0.5719
a2 = 3.6017
}

I hope it was useful.

All the best

Stefano




On Sun, Oct 4, 2020 at 12:51 AM Danyang Wang <wangd10 at mymail.vcu.edu> wrote:

> Dear users,
>
> I’m new to DFTB+ and I used DFTB+ to do some calculation with DFT-D4.
> However, when I want to use DFT-D3, it tells me “program had been compiled
> without DFTD3 support” and I didn’t find how to compile with DFT-D3 library
> in manual. If anyone could offer some information, or an example of an
> input file which can be used to calculate with DFT-D3, I’ll be very
> appreciated.
>
> Danyang Wang
> _______________________________________________
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> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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>


-- 
Dr. Stefano Crespi, Ph.D.

Feringa Research Group
Stratingh Institute for Chemistry
University of Groningen
Nijenborgh 4
9747 AG Groningen
The Netherlands

E-mail stecrespi01 at gmail.com;  s.crespi at rug.nl

http://www.benferinga.com/
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